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Molecule
Dioctadecyl Disulfide
CAS: 2500-88-1 · C36H74S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2500-88-1
- Molecular Formula
- C36H74S2
- Molecular Mass
- 571.12 g/mol
Identifiers
CAS Registry Number
2500-88-1
SMILES
CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC
InChI Key
MQQKTNDBASEZSD-UHFFFAOYSA-N
InChI
InChI=1S/C36H74S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
Names and Synonyms
- Dioctadecyl Disulfide Common Name
- Disulfide, dioctadecyl Synonym
- Octadecyl disulfide Synonym
- Dioctadecyl disulfide Synonym
- Di-n-octadecyl disulfide Synonym
- Hostanox SE 10 Synonym
- Bis(1-octadecyl) disulfide Synonym
- TMSE 10 Synonym
- Distearyl disulfide Synonym
- NSC 12046 Synonym
- 1-(Octadecyldisulfanyl)octadecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.12 g/mol | CAS Common Chemistry |
| 571.1220000000002 g/mol | RDKit | |
| 571.122 g/mol | RDKit | |
| 571.108 g/mol | chempirical lib | |
| Canonical SMILES | S(SCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H74S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQQKTNDBASEZSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C (approx) | CAS Common Chemistry |
| Name | Dioctadecyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 35 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 14.890799999999963 | RDKit |
| 14.8908 | RDKit | |
| 15.49 | chempirical lib | |
| Molar Refractivity | 184.0079999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 570.523194368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 571.12 g/mol. Edit any field — others recompute live.
